methyl N-[2-[3-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C53H58FN9O8S — CID 123471083

IUPACmethyl N-[2-[3-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C4CC4)s2)n2c-3cc3cc(-c4cnc(C5CC6CC6N5C(=O)C(NC(=O)OC)C5CCOCC5)[nH]4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C53H58FN9O8S/c1-26(2)45(59-52(66)68-3)49(64)61-15-5-6-37(61)47-55-25-35(58-47)30-19-33(54)44-39-21-31-18-29(9-10-36(31)63(39)51(71-41(44)23-30)43-12-11-42(72-43)27-7-8-27)34-24-56-48(57-34)40-22-32-20-38(32)62(40)50(65)46(60-53(67)69-4)28-13-16-70-17-14-28/h9-12,18-19,21,23-28,32,37-38,40,45-46,51H,5-8,13-17,20,22H2,1-4H3,(H,55,58)(H,56,57)(H,59,66)(H,60,67)
InChIKeyNMSPLPPQZHCUIC-UHFFFAOYSA-N
MW1000.17 g/mol
LogP8.96
Rot. Bonds12

About methyl N-[2-[3-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[2-[3-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 123471083) has the molecular formula C53H58FN9O8S and a molecular weight of 1000.17 g/mol. Its IUPAC name is methyl N-[2-[3-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[3-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID123471083
Molecular FormulaC53H58FN9O8S
Molecular Weight1000.17 g/mol
Exact Mass999.41
IUPAC Namemethyl N-[2-[3-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C4CC4)s2)n2c-3cc3cc(-c4cnc(C5CC6CC6N5C(=O)C(NC(=O)OC)C5CCOCC5)[nH]4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C53H58FN9O8S/c1-26(2)45(59-52(66)68-3)49(64)61-15-5-6-37(61)47-55-25-35(58-47)30-19-33(54)44-39-21-31-18-29(9-10-36(31)63(39)51(71-41(44)23-30)43-12-11-42(72-43)27-7-8-27)34-24-56-48(57-34)40-22-32-20-38(32)62(40)50(65)46(60-53(67)69-4)28-13-16-70-17-14-28/h9-12,18-19,21,23-28,32,37-38,40,45-46,51H,5-8,13-17,20,22H2,1-4H3,(H,55,58)(H,56,57)(H,59,66)(H,60,67)
InChIKeyNMSPLPPQZHCUIC-UHFFFAOYSA-N
XLogP8.96
TPSA198.03 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.17
LogP ≤ 58.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl N-[2-[3-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate with MolForge

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Related Compounds

methyl N-[1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 76955801
methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-6-(5-propan-2-ylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 122527599
methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-10-[2-[(1R,3S,5R)-2-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 77105420
methyl N-[(1S)-2-[(2S)-2-[5-[6-(5-ethylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 122532159
methyl N-[(1S)-2-[(2S)-2-[5-[6-(5-cyclopropyl-1,3-thiazol-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 77105610
methyl N-[(1S)-2-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane
CID 159720110
methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[3-[5-[1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamate
CID 123838325
tert-butyl (2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 90299498
methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
CID 161369746
methyl N-[(2S)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(1R,3S,5R)-2-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 122527624
methyl N-[(2S)-1-[(2S)-2-[5-[10-[2-[(1R,3S,5R)-2-azabicyclo[3.2.0]heptan-3-yl]-1H-imidazol-5-yl]-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 144668969
methyl N-[(1S)-2-[(2S)-2-[5-[6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 122527620

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[3-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[3-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 123471083) is methyl N-[2-[3-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[3-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[3-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C4CC4)s2)n2c-3cc3cc(-c4cnc(C5CC6CC6N5C(=O)C(NC(=O)OC)C5CCOCC5)[nH]4)ccc32)[nH]1)C(C)C.
What is the InChIKey of methyl N-[2-[3-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The InChIKey is NMSPLPPQZHCUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58FN9O8S/c1-26(2)45(59-52(66)68-3)49(64)61-15-5-6-37(61)47-55-25-35(58-47)30-19-33(54)44-39-21-31-18-29(9-10-36(31)63(39)51(71-41(44)23-30)43-12-11-42(72-43)27-7-8-27)34-24-56-48(57-34)40-22-32-20-38(32)62(40)50(65)46(60-53(67)69-4)28-13-16-70-17-14-28/h9-12,18-19,21,23-28,32,37-38,40,45-46,51H,5-8,13-17,20,22H2,1-4H3,(H,55,58)(H,56,57)(H,59,66)(H,60,67).
What are the key properties of methyl N-[2-[3-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
methyl N-[2-[3-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 1000.17 g/mol, XLogP of 8.96, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[3-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 123471083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).